REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1vqo_1_K DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRLPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 E N 1.463 121.630 120.200 -0.054 0.000 2.414 2 E HA 0.409 4.759 4.350 0.000 0.000 0.263 2 E C -0.176 176.391 176.600 -0.055 0.000 1.000 2 E CA -0.026 56.339 56.400 -0.059 0.000 0.914 2 E CB 1.061 30.708 29.700 -0.088 0.000 0.948 2 E HN 0.621 nan 8.360 nan 0.000 0.444 3 A N 5.150 127.948 122.820 -0.036 0.000 2.587 3 A HA -0.096 4.224 4.320 0.000 0.000 0.233 3 A C 1.059 178.621 177.584 -0.037 0.000 1.049 3 A CA 0.022 52.044 52.037 -0.025 0.000 0.754 3 A CB 0.284 19.274 19.000 -0.016 0.000 0.977 3 A HN 0.905 nan 8.150 nan 0.000 0.509 4 L N 2.205 123.413 121.223 -0.025 0.000 2.131 4 L HA 0.110 4.450 4.340 0.000 0.000 0.206 4 L C 1.852 178.714 176.870 -0.014 0.000 1.087 4 L CA 1.930 56.755 54.840 -0.026 0.000 0.767 4 L CB -0.333 41.724 42.059 -0.004 0.000 0.917 4 L HN 1.301 nan 8.230 nan 0.000 0.441 5 G N -0.663 108.134 108.800 -0.005 0.000 2.176 5 G HA2 -0.152 3.808 3.960 0.000 0.000 0.232 5 G HA3 -0.152 3.808 3.960 0.000 0.000 0.232 5 G C 0.140 175.046 174.900 0.010 0.000 0.986 5 G CA 0.165 45.265 45.100 0.001 0.000 0.643 5 G HN 0.800 nan 8.290 nan 0.000 0.522 6 A N -0.573 122.256 122.820 0.015 0.000 2.604 6 A HA 0.654 4.974 4.320 0.000 0.000 0.295 6 A C -1.432 176.167 177.584 0.025 0.000 1.067 6 A CA -0.399 51.651 52.037 0.023 0.000 0.683 6 A CB 1.220 20.241 19.000 0.034 0.000 1.281 6 A HN 0.099 nan 8.150 nan 0.000 0.407 7 D N 1.174 121.589 120.400 0.025 0.000 2.249 7 D HA 0.460 5.100 4.640 0.000 0.000 0.246 7 D C -0.609 175.711 176.300 0.033 0.000 1.114 7 D CA 0.272 54.288 54.000 0.026 0.000 0.854 7 D CB 1.809 42.621 40.800 0.022 0.000 1.132 7 D HN 0.215 nan 8.370 nan 0.000 0.461 8 V N 2.368 122.303 119.914 0.035 0.000 2.459 8 V HA 0.258 4.378 4.120 0.000 0.000 0.295 8 V C 0.521 176.635 176.094 0.032 0.000 1.029 8 V CA -0.614 61.709 62.300 0.038 0.000 0.874 8 V CB 1.942 33.788 31.823 0.040 0.000 0.985 8 V HN 0.452 nan 8.190 nan 0.000 0.438 9 T N 4.535 119.108 114.554 0.031 0.000 2.832 9 T HA 0.269 4.619 4.350 0.000 0.000 0.313 9 T C -0.006 174.705 174.700 0.019 0.000 1.035 9 T CA -0.318 61.797 62.100 0.025 0.000 0.950 9 T CB 0.412 69.295 68.868 0.024 0.000 0.984 9 T HN 0.692 nan 8.240 nan 0.000 0.486 10 Q N 1.585 121.389 119.800 0.007 0.000 2.308 10 Q HA 0.250 4.590 4.340 0.000 0.000 0.313 10 Q C 1.339 177.333 176.000 -0.010 0.000 1.075 10 Q CA 0.433 56.229 55.803 -0.012 0.000 0.995 10 Q CB 0.255 28.966 28.738 -0.046 0.000 1.107 10 Q HN 0.817 nan 8.270 nan 0.000 0.380 11 G N 2.739 111.535 108.800 -0.007 0.000 3.277 11 G HA2 0.335 4.295 3.960 0.000 0.000 0.243 11 G HA3 0.335 4.295 3.960 0.000 0.000 0.243 11 G C -0.228 174.663 174.900 -0.014 0.000 1.107 11 G CA -0.125 44.974 45.100 -0.002 0.000 0.771 11 G HN 0.400 nan 8.290 nan 0.000 0.544 12 L N -0.205 120.999 121.223 -0.032 0.000 2.350 12 L HA 0.670 5.010 4.340 0.000 0.000 0.260 12 L C -0.583 176.251 176.870 -0.060 0.000 1.015 12 L CA -0.995 53.821 54.840 -0.040 0.000 0.821 12 L CB 2.405 44.439 42.059 -0.042 0.000 1.370 12 L HN 0.003 nan 8.230 nan 0.000 0.416 13 E N 0.097 120.266 120.200 -0.052 0.000 2.423 13 E HA 0.335 4.685 4.350 0.000 0.000 0.269 13 E C -1.379 175.192 176.600 -0.049 0.000 0.948 13 E CA -1.172 55.192 56.400 -0.060 0.000 0.802 13 E CB 2.471 32.149 29.700 -0.037 0.000 1.339 13 E HN 0.336 nan 8.360 nan 0.000 0.445 14 K N 0.164 120.538 120.400 -0.043 0.000 2.484 14 K HA 0.097 4.417 4.320 0.000 0.000 0.280 14 K C 0.656 177.246 176.600 -0.017 0.000 1.013 14 K CA 1.386 57.658 56.287 -0.025 0.000 1.029 14 K CB -0.024 32.471 32.500 -0.009 0.000 0.902 14 K HN 0.750 nan 8.250 nan 0.000 0.481 15 G N 2.139 110.930 108.800 -0.014 0.000 2.234 15 G HA2 -0.252 3.708 3.960 0.000 0.000 0.235 15 G HA3 -0.252 3.708 3.960 0.000 0.000 0.235 15 G C -0.018 174.874 174.900 -0.013 0.000 0.997 15 G CA 0.183 45.277 45.100 -0.011 0.000 0.623 15 G HN 0.643 nan 8.290 nan 0.000 0.514 16 S N 0.562 116.251 115.700 -0.018 0.000 2.568 16 S HA 0.509 4.979 4.470 0.000 0.000 0.282 16 S C 0.455 175.045 174.600 -0.018 0.000 1.338 16 S CA 0.093 58.282 58.200 -0.018 0.000 1.045 16 S CB 0.869 64.055 63.200 -0.023 0.000 0.873 16 S HN 0.445 nan 8.310 nan 0.000 0.516 17 L N 4.307 125.521 121.223 -0.015 0.000 2.287 17 L HA 0.618 4.958 4.340 0.000 0.000 0.287 17 L C 0.038 176.898 176.870 -0.017 0.000 1.022 17 L CA -0.426 54.405 54.840 -0.015 0.000 0.814 17 L CB 0.584 42.636 42.059 -0.011 0.000 1.217 17 L HN 0.625 nan 8.230 nan 0.000 0.420 18 I N -1.238 119.319 120.570 -0.022 0.000 3.108 18 I HA 0.585 4.755 4.170 0.000 0.000 0.312 18 I C -0.172 175.929 176.117 -0.027 0.000 1.095 18 I CA -0.686 60.599 61.300 -0.025 0.000 1.000 18 I CB 2.306 40.285 38.000 -0.034 0.000 1.229 18 I HN 0.233 nan 8.210 nan 0.000 0.454 19 T N 1.964 116.500 114.554 -0.029 0.000 2.907 19 T HA 0.138 4.488 4.350 0.000 0.000 0.298 19 T C -0.431 174.246 174.700 -0.038 0.000 1.017 19 T CA -0.099 61.984 62.100 -0.028 0.000 1.118 19 T CB 0.560 69.413 68.868 -0.025 0.000 0.948 19 T HN 0.643 nan 8.240 nan 0.000 0.531 20 C N 4.482 123.762 119.300 -0.034 0.000 2.200 20 C HA 0.635 5.095 4.460 0.000 0.000 0.328 20 C C 1.248 176.215 174.990 -0.038 0.000 1.148 20 C CA -0.984 58.010 59.018 -0.040 0.000 1.624 20 C CB -1.988 25.731 27.740 -0.036 0.000 2.167 20 C HN 0.956 nan 8.230 nan 0.000 0.484 21 A N 5.076 127.868 122.820 -0.046 0.000 2.958 21 A HA 0.407 4.727 4.320 0.000 0.000 0.247 21 A C 0.245 177.807 177.584 -0.037 0.000 1.679 21 A CA 0.210 52.222 52.037 -0.041 0.000 1.345 21 A CB -0.683 18.286 19.000 -0.052 0.000 1.013 21 A HN 0.999 nan 8.150 nan 0.000 0.641 22 D N -1.821 118.559 120.400 -0.033 0.000 2.825 22 D HA 0.182 4.822 4.640 0.000 0.000 0.327 22 D C -0.255 176.031 176.300 -0.023 0.000 1.277 22 D CA -0.413 53.570 54.000 -0.029 0.000 0.950 22 D CB 0.075 40.853 40.800 -0.036 0.000 1.438 22 D HN -0.009 nan 8.370 nan 0.000 0.526 23 N N -1.154 117.533 118.700 -0.021 0.000 2.389 23 N HA 0.057 4.797 4.740 0.000 0.000 0.260 23 N C 0.523 176.022 175.510 -0.018 0.000 1.191 23 N CA 0.033 53.073 53.050 -0.017 0.000 0.885 23 N CB -0.078 38.401 38.487 -0.013 0.000 1.162 23 N HN 0.494 nan 8.380 nan 0.000 0.512 24 T N -4.370 110.171 114.554 -0.022 0.000 3.055 24 T HA 0.232 4.582 4.350 0.000 0.000 0.265 24 T C 1.485 176.174 174.700 -0.019 0.000 1.111 24 T CA 1.025 63.111 62.100 -0.022 0.000 1.118 24 T CB -0.177 68.674 68.868 -0.028 0.000 0.909 24 T HN 0.414 nan 8.240 nan 0.000 0.501 25 G N 0.896 109.686 108.800 -0.018 0.000 2.218 25 G HA2 0.063 4.023 3.960 0.000 0.000 0.216 25 G HA3 0.063 4.023 3.960 0.000 0.000 0.216 25 G C 0.205 175.096 174.900 -0.016 0.000 0.994 25 G CA -0.223 44.868 45.100 -0.015 0.000 0.637 25 G HN 1.106 nan 8.290 nan 0.000 0.505 26 A N 0.181 122.990 122.820 -0.019 0.000 2.301 26 A HA 0.817 5.137 4.320 0.000 0.000 0.298 26 A C 1.092 178.664 177.584 -0.020 0.000 1.185 26 A CA 0.286 52.310 52.037 -0.020 0.000 0.830 26 A CB 0.548 19.533 19.000 -0.025 0.000 1.112 26 A HN 0.358 nan 8.150 nan 0.000 0.508 27 R N 0.669 121.158 120.500 -0.017 0.000 2.167 27 R HA 0.162 4.502 4.340 0.000 0.000 0.201 27 R C 0.273 176.562 176.300 -0.018 0.000 1.024 27 R CA 0.546 56.636 56.100 -0.016 0.000 1.053 27 R CB 0.476 30.768 30.300 -0.012 0.000 0.987 27 R HN 0.844 nan 8.270 nan 0.000 0.493 28 E N 0.885 121.074 120.200 -0.017 0.000 2.272 28 E HA 0.388 4.738 4.350 0.000 0.000 0.269 28 E C -1.439 175.149 176.600 -0.020 0.000 0.877 28 E CA -0.433 55.956 56.400 -0.018 0.000 0.755 28 E CB 1.564 31.255 29.700 -0.014 0.000 1.192 28 E HN -0.032 nan 8.360 nan 0.000 0.422 29 L N 3.428 124.637 121.223 -0.024 0.000 2.346 29 L HA 0.537 4.877 4.340 0.000 0.000 0.274 29 L C -0.317 176.539 176.870 -0.023 0.000 1.007 29 L CA -0.941 53.883 54.840 -0.025 0.000 0.818 29 L CB 1.899 43.938 42.059 -0.033 0.000 1.284 29 L HN 0.406 nan 8.230 nan 0.000 0.424 30 K N 2.167 122.554 120.400 -0.020 0.000 2.274 30 K HA 0.476 4.796 4.320 0.000 0.000 0.262 30 K C -1.064 175.525 176.600 -0.019 0.000 0.961 30 K CA -0.614 55.662 56.287 -0.018 0.000 0.833 30 K CB 1.801 34.293 32.500 -0.013 0.000 1.102 30 K HN 0.376 nan 8.250 nan 0.000 0.436 31 V N 6.972 126.873 119.914 -0.022 0.000 2.479 31 V HA 0.032 4.152 4.120 0.000 0.000 0.281 31 V C 1.255 177.340 176.094 -0.016 0.000 1.031 31 V CA 0.311 62.597 62.300 -0.023 0.000 1.038 31 V CB 0.607 32.411 31.823 -0.031 0.000 0.981 31 V HN 0.833 nan 8.190 nan 0.000 0.478 32 I N 2.306 122.870 120.570 -0.010 0.000 2.947 32 I HA 0.138 4.308 4.170 0.000 0.000 0.263 32 I C 0.860 176.981 176.117 0.007 0.000 1.130 32 I CA 0.690 61.990 61.300 -0.001 0.000 1.448 32 I CB 0.550 38.552 38.000 0.003 0.000 1.222 32 I HN 0.606 nan 8.210 nan 0.000 0.453 33 S N -0.507 115.200 115.700 0.011 0.000 2.596 33 S HA 0.553 5.023 4.470 0.000 0.000 0.270 33 S C -0.895 173.723 174.600 0.030 0.000 1.155 33 S CA -0.518 57.698 58.200 0.028 0.000 0.827 33 S CB 3.004 66.232 63.200 0.047 0.000 1.130 33 S HN -0.169 nan 8.310 nan 0.000 0.467 34 V N 2.158 122.101 119.914 0.049 0.000 2.409 34 V HA 0.364 4.484 4.120 0.000 0.000 0.291 34 V C -0.317 175.861 176.094 0.140 0.000 1.020 34 V CA -0.689 61.647 62.300 0.060 0.000 0.848 34 V CB 1.131 32.923 31.823 -0.051 0.000 0.990 34 V HN 0.949 nan 8.190 nan 0.000 0.430 35 H N 3.460 122.568 119.070 0.064 0.000 3.001 35 H HA 0.373 4.929 4.556 0.000 0.000 0.334 35 H C 1.365 176.758 175.328 0.109 0.000 1.034 35 H CA 1.866 57.960 56.048 0.077 0.000 1.420 35 H CB 0.776 30.577 29.762 0.065 0.000 1.405 35 H HN 1.032 nan 8.280 nan 0.000 0.593 36 G N 3.045 111.600 108.800 -0.408 0.000 2.196 36 G HA2 -0.354 3.607 3.960 0.000 0.000 0.268 36 G HA3 -0.354 3.607 3.960 0.000 0.000 0.268 36 G C 0.076 174.967 174.900 -0.015 0.000 0.975 36 G CA 0.691 45.665 45.100 -0.209 0.000 0.648 36 G HN 0.746 nan 8.290 nan 0.000 0.538 37 Y N 1.348 121.606 120.300 -0.070 0.000 2.301 37 Y HA 0.585 5.135 4.550 0.000 0.000 0.325 37 Y C 0.306 176.187 175.900 -0.032 0.000 1.203 37 Y CA -0.181 57.900 58.100 -0.031 0.000 1.255 37 Y CB 1.677 40.133 38.460 -0.006 0.000 1.232 37 Y HN 0.321 nan 8.280 nan 0.000 0.501 38 S N 4.014 119.189 115.700 -0.876 0.000 2.668 38 S HA 0.631 5.101 4.470 0.000 0.000 0.277 38 S C -0.197 173.854 174.600 -0.915 0.000 1.170 38 S CA -0.106 57.726 58.200 -0.614 0.000 0.994 38 S CB 0.376 63.392 63.200 -0.307 0.000 1.051 38 S HN 1.142 nan 8.310 nan 0.000 0.484 39 G N 1.791 110.255 108.800 -0.560 0.000 3.182 39 G HA2 0.668 4.628 3.960 0.000 0.000 0.167 39 G HA3 0.668 4.628 3.960 0.000 0.000 0.167 39 G C -0.110 174.721 174.900 -0.115 0.000 1.537 39 G CA -0.034 44.904 45.100 -0.269 0.000 1.046 39 G HN 0.851 nan 8.290 nan 0.000 0.580 40 T N -1.402 113.142 114.554 -0.018 0.000 2.821 40 T HA 0.411 4.761 4.350 0.000 0.000 0.306 40 T C -0.917 173.788 174.700 0.009 0.000 1.313 40 T CA -0.646 61.446 62.100 -0.013 0.000 1.012 40 T CB 1.457 70.321 68.868 -0.007 0.000 1.298 40 T HN 0.521 nan 8.240 nan 0.000 0.502 41 K N 2.234 122.636 120.400 0.003 0.000 2.511 41 K HA -0.071 4.249 4.320 0.000 0.000 0.277 41 K C 0.356 176.966 176.600 0.017 0.000 1.025 41 K CA 0.881 57.173 56.287 0.009 0.000 1.112 41 K CB -0.046 32.457 32.500 0.004 0.000 0.859 41 K HN 0.662 nan 8.250 nan 0.000 0.485 42 N N 0.855 119.567 118.700 0.020 0.000 2.955 42 N HA -0.235 4.505 4.740 0.000 0.000 0.230 42 N C -0.341 175.188 175.510 0.031 0.000 0.891 42 N CA 1.219 54.282 53.050 0.022 0.000 1.002 42 N CB -0.934 37.563 38.487 0.017 0.000 1.063 42 N HN 0.729 nan 8.380 nan 0.000 0.601 43 R N 1.727 122.253 120.500 0.044 0.000 2.298 43 R HA 0.320 4.660 4.340 0.000 0.000 0.310 43 R C 0.185 176.530 176.300 0.074 0.000 1.068 43 R CA -0.299 55.839 56.100 0.062 0.000 0.957 43 R CB 0.389 30.742 30.300 0.088 0.000 1.003 43 R HN 0.117 nan 8.270 nan 0.000 0.454 44 L N 7.316 128.571 121.223 0.054 0.000 2.360 44 L HA 0.304 4.644 4.340 0.000 0.000 0.276 44 L C -1.660 175.234 176.870 0.041 0.000 1.121 44 L CA -2.085 52.779 54.840 0.040 0.000 0.845 44 L CB 0.711 42.779 42.059 0.015 0.000 1.143 44 L HN 0.533 nan 8.230 nan 0.000 0.452 45 P HA 0.015 nan 4.420 nan 0.000 0.262 45 P C -1.042 176.119 177.300 -0.232 0.000 1.182 45 P CA 0.062 63.146 63.100 -0.028 0.000 0.761 45 P CB 0.384 32.122 31.700 0.063 0.000 0.795 46 K N 2.046 122.152 120.400 -0.490 0.000 2.203 46 K HA 0.862 5.182 4.320 0.000 0.000 0.251 46 K C -1.083 175.281 176.600 -0.394 0.000 0.944 46 K CA -1.154 54.928 56.287 -0.341 0.000 0.829 46 K CB 2.204 34.579 32.500 -0.209 0.000 1.125 46 K HN 0.389 nan 8.250 nan 0.000 0.430 47 A N 1.181 123.879 122.820 -0.204 0.000 2.539 47 A HA 0.848 5.168 4.320 0.000 0.000 0.296 47 A C -0.795 176.746 177.584 -0.073 0.000 1.073 47 A CA -0.366 51.587 52.037 -0.140 0.000 0.700 47 A CB 1.997 20.933 19.000 -0.107 0.000 1.296 47 A HN 0.941 nan 8.150 nan 0.000 0.405 48 G N -0.528 108.249 108.800 -0.039 0.000 2.749 48 G HA2 0.537 4.497 3.960 0.000 0.000 0.300 48 G HA3 0.537 4.497 3.960 0.000 0.000 0.300 48 G C -0.836 174.066 174.900 0.003 0.000 1.352 48 G CA -0.923 44.169 45.100 -0.014 0.000 0.789 48 G HN 0.844 nan 8.290 nan 0.000 0.509 49 L N 0.968 122.197 121.223 0.011 0.000 2.678 49 L HA 0.178 4.518 4.340 0.000 0.000 0.285 49 L C 1.745 178.646 176.870 0.052 0.000 1.233 49 L CA 2.156 57.005 54.840 0.016 0.000 0.920 49 L CB 0.302 42.382 42.059 0.036 0.000 1.176 49 L HN 1.516 nan 8.230 nan 0.000 0.495 50 G N 2.452 111.304 108.800 0.086 0.000 2.241 50 G HA2 -0.233 3.727 3.960 0.000 0.000 0.244 50 G HA3 -0.233 3.727 3.960 0.000 0.000 0.244 50 G C 0.193 175.236 174.900 0.238 0.000 0.998 50 G CA 0.010 45.213 45.100 0.172 0.000 0.621 50 G HN 0.620 nan 8.290 nan 0.000 0.519 51 D N 0.883 121.366 120.400 0.139 0.000 2.341 51 D HA 0.434 5.074 4.640 0.000 0.000 0.245 51 D C 0.499 176.869 176.300 0.116 0.000 1.106 51 D CA 0.183 54.265 54.000 0.136 0.000 0.905 51 D CB 1.301 42.140 40.800 0.065 0.000 1.202 51 D HN 0.436 nan 8.370 nan 0.000 0.426 52 K N 1.978 122.460 120.400 0.137 0.000 2.172 52 K HA 0.503 4.823 4.320 0.000 0.000 0.276 52 K C -0.366 176.260 176.600 0.043 0.000 1.013 52 K CA -0.522 55.775 56.287 0.016 0.000 0.913 52 K CB 0.568 33.059 32.500 -0.016 0.000 1.055 52 K HN 0.491 nan 8.250 nan 0.000 0.461 53 I N -0.715 119.845 120.570 -0.016 0.000 2.934 53 I HA 0.459 4.629 4.170 0.000 0.000 0.306 53 I C -0.808 175.304 176.117 -0.009 0.000 1.110 53 I CA -0.898 60.405 61.300 0.006 0.000 1.019 53 I CB 2.411 40.400 38.000 -0.018 0.000 1.227 53 I HN 0.334 nan 8.210 nan 0.000 0.434 54 T N 3.118 117.679 114.554 0.011 0.000 2.837 54 T HA 0.679 5.029 4.350 0.000 0.000 0.285 54 T C -0.213 174.482 174.700 -0.009 0.000 0.984 54 T CA -0.362 61.740 62.100 0.003 0.000 1.049 54 T CB 1.776 70.658 68.868 0.023 0.000 0.947 54 T HN 0.440 nan 8.240 nan 0.000 0.472 55 V N 1.882 121.785 119.914 -0.018 0.000 3.160 55 V HA 0.817 4.937 4.120 0.000 0.000 0.310 55 V C -0.413 175.670 176.094 -0.017 0.000 1.181 55 V CA -1.024 61.263 62.300 -0.021 0.000 1.047 55 V CB 2.498 34.302 31.823 -0.032 0.000 1.068 55 V HN 0.987 nan 8.190 nan 0.000 0.441 56 S N 0.364 116.054 115.700 -0.016 0.000 2.526 56 S HA 0.720 5.190 4.470 0.000 0.000 0.293 56 S C -1.014 173.576 174.600 -0.016 0.000 1.092 56 S CA -0.658 57.534 58.200 -0.014 0.000 0.980 56 S CB 1.746 64.940 63.200 -0.010 0.000 1.048 56 S HN 0.539 nan 8.310 nan 0.000 0.483 57 V N 4.159 124.063 119.914 -0.016 0.000 2.405 57 V HA 0.211 4.331 4.120 0.000 0.000 0.264 57 V C 1.227 177.313 176.094 -0.013 0.000 1.048 57 V CA -0.010 62.280 62.300 -0.016 0.000 0.966 57 V CB 0.233 32.045 31.823 -0.017 0.000 1.015 57 V HN 1.133 nan 8.190 nan 0.000 0.477 58 T N 4.046 118.592 114.554 -0.013 0.000 2.852 58 T HA 0.090 4.440 4.350 0.000 0.000 0.256 58 T C 0.693 175.387 174.700 -0.010 0.000 1.038 58 T CA 0.993 63.086 62.100 -0.011 0.000 1.141 58 T CB 0.094 68.955 68.868 -0.011 0.000 0.869 58 T HN 0.515 nan 8.240 nan 0.000 0.439 59 K N 0.066 120.460 120.400 -0.011 0.000 2.371 59 K HA 0.608 4.928 4.320 0.000 0.000 0.251 59 K C -0.267 176.326 176.600 -0.011 0.000 0.934 59 K CA -0.603 55.678 56.287 -0.010 0.000 0.798 59 K CB 2.465 34.959 32.500 -0.009 0.000 1.204 59 K HN 0.329 nan 8.250 nan 0.000 0.427 60 G N 0.183 108.977 108.800 -0.010 0.000 2.350 60 G HA2 -0.019 3.941 3.960 0.000 0.000 0.276 60 G HA3 -0.019 3.941 3.960 0.000 0.000 0.276 60 G C -0.929 173.965 174.900 -0.009 0.000 1.313 60 G CA -0.753 44.340 45.100 -0.011 0.000 0.903 60 G HN 0.565 nan 8.290 nan 0.000 0.490 61 T N -0.145 114.403 114.554 -0.010 0.000 2.926 61 T HA 0.462 4.812 4.350 0.000 0.000 0.307 61 T C -1.152 173.542 174.700 -0.008 0.000 1.059 61 T CA -0.173 61.922 62.100 -0.009 0.000 1.122 61 T CB 1.509 70.371 68.868 -0.009 0.000 0.972 61 T HN 0.225 nan 8.240 nan 0.000 0.545 62 P HA -0.186 nan 4.420 nan 0.000 0.217 62 P C 1.655 178.951 177.300 -0.007 0.000 1.158 62 P CA 1.180 64.276 63.100 -0.007 0.000 0.887 62 P CB 0.078 31.775 31.700 -0.006 0.000 0.792 63 E N -1.554 118.641 120.200 -0.008 0.000 2.153 63 E HA -0.130 4.220 4.350 0.000 0.000 0.194 63 E C 1.875 178.469 176.600 -0.010 0.000 0.988 63 E CA 1.147 57.542 56.400 -0.008 0.000 0.811 63 E CB -0.546 29.149 29.700 -0.008 0.000 0.746 63 E HN 0.294 nan 8.360 nan 0.000 0.466 64 M N -0.064 119.529 119.600 -0.011 0.000 2.325 64 M HA 0.015 4.495 4.480 0.000 0.000 0.265 64 M C 1.216 177.509 176.300 -0.013 0.000 1.094 64 M CA 0.207 55.499 55.300 -0.013 0.000 1.161 64 M CB -0.658 31.933 32.600 -0.015 0.000 1.358 64 M HN -0.072 nan 8.290 nan 0.000 0.446 65 R N 1.577 122.071 120.500 -0.011 0.000 2.500 65 R HA -0.148 4.192 4.340 0.000 0.000 0.281 65 R C 0.307 176.601 176.300 -0.009 0.000 0.953 65 R CA 0.945 57.039 56.100 -0.010 0.000 1.108 65 R CB 0.209 30.504 30.300 -0.008 0.000 0.901 65 R HN 0.378 nan 8.270 nan 0.000 0.410 66 R N 0.621 121.115 120.500 -0.009 0.000 3.884 66 R HA -0.246 4.094 4.340 0.000 0.000 0.464 66 R C -0.305 175.990 176.300 -0.009 0.000 0.963 66 R CA 1.661 57.756 56.100 -0.008 0.000 1.408 66 R CB -0.989 29.307 30.300 -0.006 0.000 2.054 66 R HN 0.745 nan 8.270 nan 0.000 0.522 67 Q N 1.065 120.859 119.800 -0.010 0.000 2.364 67 Q HA 0.251 4.591 4.340 0.000 0.000 0.267 67 Q C -0.353 175.639 176.000 -0.012 0.000 0.999 67 Q CA 0.140 55.936 55.803 -0.011 0.000 0.886 67 Q CB 1.289 30.019 28.738 -0.013 0.000 1.243 67 Q HN -0.049 nan 8.270 nan 0.000 0.415 68 V N 5.657 125.565 119.914 -0.010 0.000 2.348 68 V HA 0.330 4.450 4.120 0.000 0.000 0.270 68 V C -0.012 176.074 176.094 -0.014 0.000 1.037 68 V CA -0.063 62.231 62.300 -0.010 0.000 0.872 68 V CB 0.313 32.133 31.823 -0.005 0.000 1.002 68 V HN 0.573 nan 8.190 nan 0.000 0.464 69 L N 3.376 124.587 121.223 -0.020 0.000 2.257 69 L HA 0.664 5.004 4.340 0.000 0.000 0.257 69 L C -0.165 176.683 176.870 -0.036 0.000 1.033 69 L CA -0.825 53.998 54.840 -0.028 0.000 0.835 69 L CB 2.272 44.311 42.059 -0.035 0.000 1.398 69 L HN 0.449 nan 8.230 nan 0.000 0.429 70 E N 0.065 120.234 120.200 -0.051 0.000 2.242 70 E HA 0.732 5.082 4.350 0.000 0.000 0.275 70 E C -1.196 175.344 176.600 -0.100 0.000 1.002 70 E CA -0.387 55.970 56.400 -0.071 0.000 0.841 70 E CB 1.911 31.560 29.700 -0.084 0.000 1.109 70 E HN 0.632 nan 8.360 nan 0.000 0.394 71 A N 2.465 125.214 122.820 -0.118 0.000 2.567 71 A HA 0.691 5.011 4.320 0.000 0.000 0.289 71 A C -1.589 175.872 177.584 -0.205 0.000 1.177 71 A CA -0.592 51.355 52.037 -0.149 0.000 0.694 71 A CB 1.736 20.672 19.000 -0.106 0.000 1.292 71 A HN 0.377 nan 8.150 nan 0.000 0.425 72 V N 0.532 120.306 119.914 -0.234 0.000 2.577 72 V HA 0.408 4.528 4.120 0.000 0.000 0.303 72 V C -0.553 175.451 176.094 -0.151 0.000 1.042 72 V CA -0.580 61.553 62.300 -0.279 0.000 0.872 72 V CB 1.782 33.261 31.823 -0.572 0.000 0.998 72 V HN 0.735 nan 8.190 nan 0.000 0.423 73 V N 5.878 125.743 119.914 -0.081 0.000 2.470 73 V HA 0.158 4.278 4.120 0.000 0.000 0.276 73 V C 0.822 176.872 176.094 -0.073 0.000 1.040 73 V CA 0.286 62.543 62.300 -0.071 0.000 1.008 73 V CB 1.261 33.057 31.823 -0.046 0.000 0.990 73 V HN 0.717 nan 8.190 nan 0.000 0.477 74 V N 5.099 124.935 119.914 -0.130 0.000 3.570 74 V HA 0.280 4.400 4.120 0.000 0.000 0.257 74 V C 0.754 176.614 176.094 -0.390 0.000 1.272 74 V CA 0.659 62.852 62.300 -0.179 0.000 1.079 74 V CB 0.137 31.870 31.823 -0.149 0.000 0.829 74 V HN 0.837 nan 8.190 nan 0.000 0.454 75 R N 0.601 120.853 120.500 -0.413 0.000 2.668 75 R HA 0.665 5.005 4.340 0.000 0.000 0.272 75 R C -1.395 174.721 176.300 -0.307 0.000 1.019 75 R CA -0.538 55.132 56.100 -0.718 0.000 0.894 75 R CB 2.325 32.233 30.300 -0.653 0.000 1.228 75 R HN 0.407 nan 8.270 nan 0.000 0.460 76 Q N 0.685 120.400 119.800 -0.141 0.000 2.391 76 Q HA 0.422 4.762 4.340 0.000 0.000 0.279 76 Q C -0.366 175.738 176.000 0.174 0.000 1.028 76 Q CA -1.049 54.775 55.803 0.035 0.000 0.836 76 Q CB 2.114 30.866 28.738 0.024 0.000 1.414 76 Q HN 0.454 nan 8.270 nan 0.000 0.397 77 R N 0.377 120.943 120.500 0.110 0.000 2.090 77 R HA 0.021 4.361 4.340 0.000 0.000 0.228 77 R C 0.224 176.577 176.300 0.088 0.000 1.110 77 R CA 0.733 56.897 56.100 0.107 0.000 0.973 77 R CB -0.032 30.305 30.300 0.063 0.000 0.869 77 R HN 0.443 nan 8.270 nan 0.000 0.440 78 K N 2.058 122.500 120.400 0.070 0.000 2.401 78 K HA 0.084 4.404 4.320 0.000 0.000 0.278 78 K C -2.454 174.188 176.600 0.070 0.000 1.018 78 K CA -1.875 54.444 56.287 0.053 0.000 0.981 78 K CB 0.600 33.123 32.500 0.037 0.000 0.933 78 K HN -0.224 nan 8.250 nan 0.000 0.477 79 P HA 0.106 nan 4.420 nan 0.000 0.270 79 P C -0.734 176.596 177.300 0.051 0.000 1.223 79 P CA -0.088 63.038 63.100 0.042 0.000 0.785 79 P CB 0.395 32.105 31.700 0.017 0.000 0.923 80 I N -1.821 118.781 120.570 0.053 0.000 2.892 80 I HA 0.709 4.879 4.170 0.000 0.000 0.306 80 I C -0.670 175.467 176.117 0.033 0.000 1.078 80 I CA -1.549 59.784 61.300 0.054 0.000 1.032 80 I CB 2.840 40.890 38.000 0.084 0.000 1.229 80 I HN 0.117 nan 8.210 nan 0.000 0.435 81 R N 3.182 123.699 120.500 0.029 0.000 2.445 81 R HA 0.586 4.926 4.340 0.000 0.000 0.308 81 R C -0.946 175.365 176.300 0.019 0.000 0.961 81 R CA -0.658 55.453 56.100 0.018 0.000 0.862 81 R CB 1.602 31.910 30.300 0.014 0.000 1.144 81 R HN 0.773 nan 8.270 nan 0.000 0.447 82 R N 3.882 124.390 120.500 0.012 0.000 2.643 82 R HA 0.262 4.602 4.340 0.000 0.000 0.272 82 R C -1.770 174.535 176.300 0.008 0.000 0.995 82 R CA -2.052 54.055 56.100 0.012 0.000 1.032 82 R CB 1.154 31.459 30.300 0.009 0.000 1.126 82 R HN 0.480 nan 8.270 nan 0.000 0.505 83 P HA -0.251 nan 4.420 nan 0.000 0.218 83 P C 0.448 177.750 177.300 0.003 0.000 1.150 83 P CA 1.488 64.591 63.100 0.005 0.000 0.841 83 P CB 0.104 31.806 31.700 0.004 0.000 0.784 84 D N -2.055 118.346 120.400 0.002 0.000 2.336 84 D HA 0.017 4.657 4.640 0.000 0.000 0.229 84 D C 1.430 177.729 176.300 -0.001 0.000 1.061 84 D CA 0.816 54.816 54.000 -0.000 0.000 0.875 84 D CB -0.556 40.242 40.800 -0.002 0.000 0.904 84 D HN 0.260 nan 8.370 nan 0.000 0.525 85 G N 0.053 108.853 108.800 0.000 0.000 2.268 85 G HA2 -0.276 3.684 3.960 0.000 0.000 0.240 85 G HA3 -0.276 3.684 3.960 0.000 0.000 0.240 85 G C 0.564 175.463 174.900 -0.003 0.000 1.010 85 G CA 0.339 45.439 45.100 -0.001 0.000 0.618 85 G HN 0.467 nan 8.290 nan 0.000 0.516 86 T N 3.611 118.161 114.554 -0.006 0.000 2.940 86 T HA 0.474 4.824 4.350 0.000 0.000 0.309 86 T C 0.648 175.341 174.700 -0.012 0.000 1.056 86 T CA 0.064 62.157 62.100 -0.012 0.000 1.137 86 T CB 0.820 69.678 68.868 -0.017 0.000 0.976 86 T HN 0.336 nan 8.240 nan 0.000 0.547 87 R N 1.814 122.303 120.500 -0.018 0.000 2.486 87 R HA 0.645 4.985 4.340 0.000 0.000 0.286 87 R C -0.822 175.453 176.300 -0.042 0.000 0.999 87 R CA -0.668 55.421 56.100 -0.018 0.000 0.993 87 R CB 1.204 31.496 30.300 -0.014 0.000 1.084 87 R HN 0.379 nan 8.270 nan 0.000 0.487 88 V N 2.892 122.778 119.914 -0.046 0.000 2.638 88 V HA 0.461 4.581 4.120 0.000 0.000 0.306 88 V C -0.287 175.728 176.094 -0.132 0.000 1.052 88 V CA -0.860 61.369 62.300 -0.119 0.000 0.885 88 V CB 2.075 33.829 31.823 -0.115 0.000 0.999 88 V HN 0.758 nan 8.190 nan 0.000 0.424 89 K N 3.122 123.377 120.400 -0.243 0.000 2.477 89 K HA 0.779 5.099 4.320 0.000 0.000 0.255 89 K C -1.724 174.666 176.600 -0.351 0.000 0.952 89 K CA -0.724 55.474 56.287 -0.149 0.000 0.826 89 K CB 2.414 34.894 32.500 -0.032 0.000 1.331 89 K HN 0.287 nan 8.250 nan 0.000 0.437 90 F N 0.509 120.461 119.950 0.003 0.000 2.518 90 F HA 0.282 4.809 4.527 -0.000 0.000 0.338 90 F C 1.845 177.646 175.800 0.001 0.000 1.065 90 F CA -0.907 57.094 58.000 0.003 0.000 1.012 90 F CB 1.104 40.106 39.000 0.003 0.000 1.297 90 F HN 0.758 nan 8.300 nan 0.000 0.489 91 E N 0.299 120.620 120.200 0.202 0.000 2.208 91 E HA -0.113 4.237 4.350 0.000 0.000 0.193 91 E C -0.360 176.296 176.600 0.094 0.000 0.988 91 E CA 1.112 57.576 56.400 0.107 0.000 0.828 91 E CB -0.048 29.702 29.700 0.083 0.000 0.763 91 E HN 0.771 nan 8.360 nan 0.000 0.478 92 D N -1.230 119.238 120.400 0.112 0.000 2.812 92 D HA 0.166 4.806 4.640 0.000 0.000 0.318 92 D C -0.678 175.645 176.300 0.038 0.000 1.234 92 D CA -0.741 53.294 54.000 0.058 0.000 0.989 92 D CB 0.051 40.871 40.800 0.032 0.000 1.442 92 D HN -0.203 nan 8.370 nan 0.000 0.537 93 N N -0.705 117.996 118.700 0.003 0.000 2.372 93 N HA 0.678 5.418 4.740 0.000 0.000 0.291 93 N C -1.029 174.450 175.510 -0.051 0.000 1.024 93 N CA -0.409 52.625 53.050 -0.028 0.000 0.873 93 N CB 1.825 40.302 38.487 -0.018 0.000 1.206 93 N HN 0.663 nan 8.380 nan 0.000 0.486 94 A N 0.626 123.392 122.820 -0.089 0.000 2.594 94 A HA 0.877 5.197 4.320 0.000 0.000 0.295 94 A C -1.446 176.076 177.584 -0.103 0.000 1.071 94 A CA -0.615 51.369 52.037 -0.088 0.000 0.685 94 A CB 1.568 20.514 19.000 -0.091 0.000 1.285 94 A HN 0.679 nan 8.150 nan 0.000 0.405 95 A N 0.168 122.936 122.820 -0.087 0.000 2.527 95 A HA 0.834 5.154 4.320 0.000 0.000 0.293 95 A C -1.373 176.156 177.584 -0.091 0.000 1.117 95 A CA -0.573 51.407 52.037 -0.094 0.000 0.723 95 A CB 1.542 20.490 19.000 -0.086 0.000 1.313 95 A HN 1.542 nan 8.150 nan 0.000 0.411 96 V N 1.952 121.800 119.914 -0.109 0.000 2.444 96 V HA 0.314 4.434 4.120 0.000 0.000 0.294 96 V C -0.063 175.960 176.094 -0.118 0.000 1.022 96 V CA -0.308 61.930 62.300 -0.103 0.000 0.850 96 V CB 1.369 33.129 31.823 -0.105 0.000 0.992 96 V HN 0.752 nan 8.190 nan 0.000 0.426 97 I N 4.669 125.184 120.570 -0.092 0.000 2.710 97 I HA 0.184 4.354 4.170 0.000 0.000 0.286 97 I C -0.013 176.041 176.117 -0.106 0.000 1.181 97 I CA 0.688 61.933 61.300 -0.091 0.000 1.430 97 I CB 0.948 38.909 38.000 -0.065 0.000 1.367 97 I HN 0.357 nan 8.210 nan 0.000 0.577 98 V N 5.523 125.365 119.914 -0.120 0.000 3.049 98 V HA 0.295 4.415 4.120 0.000 0.000 0.309 98 V C -0.902 175.131 176.094 -0.102 0.000 1.148 98 V CA -0.629 61.594 62.300 -0.129 0.000 0.990 98 V CB 2.470 34.166 31.823 -0.211 0.000 1.039 98 V HN 0.930 nan 8.190 nan 0.000 0.430 99 D N 2.199 122.551 120.400 -0.080 0.000 2.478 99 D HA 0.214 4.854 4.640 0.000 0.000 0.274 99 D C 0.927 177.191 176.300 -0.060 0.000 1.234 99 D CA 0.043 54.008 54.000 -0.059 0.000 1.069 99 D CB 0.484 41.260 40.800 -0.040 0.000 1.113 99 D HN 0.547 nan 8.370 nan 0.000 0.571 100 E N -1.075 119.100 120.200 -0.041 0.000 2.130 100 E HA -0.181 4.169 4.350 0.000 0.000 0.196 100 E C 0.891 177.473 176.600 -0.030 0.000 0.998 100 E CA 1.016 57.396 56.400 -0.034 0.000 0.806 100 E CB -0.092 29.597 29.700 -0.018 0.000 0.738 100 E HN 0.379 nan 8.360 nan 0.000 0.459 101 N N 0.605 119.292 118.700 -0.022 0.000 2.383 101 N HA -0.031 4.709 4.740 0.000 0.000 0.192 101 N C -0.491 175.018 175.510 -0.001 0.000 1.141 101 N CA 0.366 53.413 53.050 -0.006 0.000 0.851 101 N CB 0.531 39.017 38.487 -0.001 0.000 0.976 101 N HN 0.206 nan 8.380 nan 0.000 0.465 102 E N -0.113 120.068 120.200 -0.033 0.000 3.181 102 E HA -0.132 4.218 4.350 0.000 0.000 0.293 102 E C -1.104 175.468 176.600 -0.046 0.000 0.936 102 E CA 0.500 56.867 56.400 -0.055 0.000 0.975 102 E CB -1.165 28.564 29.700 0.050 0.000 1.496 102 E HN 0.354 nan 8.360 nan 0.000 0.429 103 D N 1.373 121.750 120.400 -0.038 0.000 2.210 103 D HA 0.209 4.849 4.640 0.000 0.000 0.249 103 D C -2.068 174.201 176.300 -0.052 0.000 1.062 103 D CA -1.597 52.386 54.000 -0.029 0.000 0.891 103 D CB 1.027 41.818 40.800 -0.015 0.000 1.186 103 D HN -0.078 nan 8.370 nan 0.000 0.432 104 P HA 0.040 nan 4.420 nan 0.000 0.268 104 P C 0.535 177.808 177.300 -0.044 0.000 1.204 104 P CA -0.136 62.930 63.100 -0.057 0.000 0.768 104 P CB 1.388 33.060 31.700 -0.046 0.000 0.842 105 R N 2.719 123.190 120.500 -0.049 0.000 2.090 105 R HA 0.010 4.350 4.340 0.000 0.000 0.228 105 R C 1.261 177.543 176.300 -0.030 0.000 1.110 105 R CA 1.091 57.168 56.100 -0.038 0.000 0.973 105 R CB -0.490 29.785 30.300 -0.041 0.000 0.869 105 R HN 0.636 nan 8.270 nan 0.000 0.440 106 G N -1.244 107.537 108.800 -0.032 0.000 2.588 106 G HA2 0.113 4.073 3.960 0.000 0.000 0.281 106 G HA3 0.113 4.073 3.960 0.000 0.000 0.281 106 G C 0.142 175.030 174.900 -0.020 0.000 1.236 106 G CA -0.292 44.793 45.100 -0.025 0.000 0.969 106 G HN 0.152 nan 8.290 nan 0.000 0.504 107 T N -0.264 114.281 114.554 -0.016 0.000 3.015 107 T HA 0.223 4.573 4.350 0.000 0.000 0.250 107 T C 0.455 175.149 174.700 -0.010 0.000 1.057 107 T CA 0.645 62.738 62.100 -0.012 0.000 1.066 107 T CB 0.056 68.919 68.868 -0.009 0.000 0.959 107 T HN 0.557 nan 8.240 nan 0.000 0.488 108 E N 0.449 120.641 120.200 -0.012 0.000 2.367 108 E HA 0.565 4.915 4.350 0.000 0.000 0.273 108 E C -1.347 175.245 176.600 -0.014 0.000 0.903 108 E CA -0.650 55.744 56.400 -0.010 0.000 0.764 108 E CB 2.397 32.093 29.700 -0.007 0.000 1.252 108 E HN 0.093 nan 8.360 nan 0.000 0.446 109 L N 1.530 122.746 121.223 -0.011 0.000 2.344 109 L HA 0.522 4.862 4.340 0.000 0.000 0.272 109 L C -0.262 176.602 176.870 -0.011 0.000 1.035 109 L CA -0.871 53.960 54.840 -0.016 0.000 0.807 109 L CB 1.157 43.207 42.059 -0.015 0.000 1.237 109 L HN 0.320 nan 8.230 nan 0.000 0.442 110 K N 1.462 121.854 120.400 -0.014 0.000 2.358 110 K HA 0.668 4.988 4.320 0.000 0.000 0.260 110 K C -0.078 176.519 176.600 -0.005 0.000 0.956 110 K CA -0.456 55.826 56.287 -0.008 0.000 0.834 110 K CB 1.966 34.460 32.500 -0.010 0.000 1.102 110 K HN 0.824 nan 8.250 nan 0.000 0.431 111 G N 3.475 112.280 108.800 0.008 0.000 2.756 111 G HA2 -0.167 3.793 3.960 0.000 0.000 0.678 111 G HA3 -0.167 3.793 3.960 0.000 0.000 0.678 111 G C -2.820 172.098 174.900 0.029 0.000 1.349 111 G CA -1.138 43.975 45.100 0.022 0.000 0.847 111 G HN 0.434 nan 8.290 nan 0.000 0.548 112 P HA 0.644 nan 4.420 nan 0.000 0.274 112 P C -0.098 177.231 177.300 0.049 0.000 1.256 112 P CA -0.259 62.898 63.100 0.095 0.000 0.795 112 P CB 0.986 32.795 31.700 0.181 0.000 1.038 113 I N -0.529 120.080 120.570 0.064 0.000 2.828 113 I HA 0.455 4.625 4.170 0.000 0.000 0.302 113 I C 0.070 176.245 176.117 0.097 0.000 1.101 113 I CA -1.434 59.859 61.300 -0.010 0.000 1.031 113 I CB 2.229 40.228 38.000 -0.003 0.000 1.231 113 I HN 0.320 nan 8.210 nan 0.000 0.427 114 A N 3.807 126.664 122.820 0.062 0.000 2.363 114 A HA 0.331 4.651 4.320 0.000 0.000 0.270 114 A C 1.323 178.978 177.584 0.119 0.000 1.121 114 A CA -0.424 51.744 52.037 0.218 0.000 0.800 114 A CB 0.388 19.534 19.000 0.244 0.000 1.052 114 A HN 0.964 nan 8.150 nan 0.000 0.493 115 R N 1.476 122.044 120.500 0.113 0.000 2.103 115 R HA -0.232 4.108 4.340 0.000 0.000 0.242 115 R C 0.885 177.215 176.300 0.051 0.000 1.142 115 R CA 2.135 58.276 56.100 0.068 0.000 0.960 115 R CB -0.526 29.806 30.300 0.054 0.000 0.858 115 R HN 0.694 nan 8.270 nan 0.000 0.439 116 E N 1.000 121.234 120.200 0.056 0.000 2.097 116 E HA -0.152 4.197 4.350 0.000 0.000 0.196 116 E C 2.107 178.719 176.600 0.019 0.000 1.000 116 E CA 1.837 58.256 56.400 0.032 0.000 0.804 116 E CB -0.220 29.506 29.700 0.043 0.000 0.740 116 E HN 0.237 nan 8.360 nan 0.000 0.454 117 V N 0.786 120.732 119.914 0.053 0.000 2.358 117 V HA -0.222 3.898 4.120 0.000 0.000 0.246 117 V C 2.230 178.384 176.094 0.100 0.000 1.047 117 V CA 1.608 63.965 62.300 0.095 0.000 1.035 117 V CB -0.955 30.936 31.823 0.113 0.000 0.658 117 V HN 0.349 nan 8.190 nan 0.000 0.452 118 A N -0.360 122.503 122.820 0.072 0.000 1.883 118 A HA -0.345 3.975 4.320 0.000 0.000 0.217 118 A C 2.299 179.902 177.584 0.030 0.000 1.186 118 A CA 2.368 54.443 52.037 0.064 0.000 0.624 118 A CB -0.629 18.401 19.000 0.049 0.000 0.822 118 A HN 0.605 nan 8.150 nan 0.000 0.444 119 Q N -0.532 119.267 119.800 -0.001 0.000 2.061 119 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 119 Q C 2.384 178.327 176.000 -0.095 0.000 0.984 119 Q CA 1.966 57.748 55.803 -0.034 0.000 0.846 119 Q CB -0.204 28.513 28.738 -0.035 0.000 0.902 119 Q HN 0.707 nan 8.270 nan 0.000 0.421 120 R N -0.858 119.531 120.500 -0.184 0.000 2.075 120 R HA -0.071 4.269 4.340 0.000 0.000 0.232 120 R C -0.083 175.883 176.300 -0.558 0.000 1.126 120 R CA 0.998 56.836 56.100 -0.437 0.000 0.963 120 R CB 0.022 29.922 30.300 -0.668 0.000 0.858 120 R HN 0.146 nan 8.270 nan 0.000 0.435 121 F N 0.095 120.040 119.950 -0.009 0.000 2.363 121 F HA 0.352 4.879 4.527 -0.000 0.000 0.366 121 F C 1.261 177.053 175.800 -0.012 0.000 1.083 121 F CA -0.684 57.307 58.000 -0.015 0.000 1.176 121 F CB 1.589 40.575 39.000 -0.022 0.000 1.432 121 F HN 0.094 nan 8.300 nan 0.000 0.482 122 G N 1.029 109.893 108.800 0.107 0.000 2.459 122 G HA2 -0.320 3.640 3.960 0.000 0.000 0.217 122 G HA3 -0.320 3.640 3.960 0.000 0.000 0.217 122 G C 1.794 176.735 174.900 0.068 0.000 1.183 122 G CA 1.226 46.365 45.100 0.066 0.000 0.776 122 G HN 0.572 nan 8.290 nan 0.000 0.552 123 S N 0.122 115.864 115.700 0.071 0.000 2.419 123 S HA -0.076 4.394 4.470 0.000 0.000 0.235 123 S C 2.227 176.852 174.600 0.040 0.000 1.019 123 S CA 1.336 59.564 58.200 0.046 0.000 0.982 123 S CB -0.340 62.882 63.200 0.036 0.000 0.789 123 S HN 0.117 nan 8.310 nan 0.000 0.490 124 V N 2.258 122.210 119.914 0.065 0.000 2.379 124 V HA -0.067 4.053 4.120 0.000 0.000 0.245 124 V C 3.099 179.217 176.094 0.040 0.000 1.044 124 V CA 1.551 63.874 62.300 0.037 0.000 1.036 124 V CB -1.390 30.461 31.823 0.047 0.000 0.664 124 V HN 0.652 nan 8.190 nan 0.000 0.453 125 A N 0.687 123.544 122.820 0.062 0.000 1.877 125 A HA -0.173 4.147 4.320 0.000 0.000 0.216 125 A C 2.118 179.720 177.584 0.030 0.000 1.186 125 A CA 1.880 53.944 52.037 0.046 0.000 0.620 125 A CB -0.787 18.242 19.000 0.049 0.000 0.822 125 A HN 0.703 nan 8.150 nan 0.000 0.443 126 S N -1.126 114.591 115.700 0.028 0.000 3.120 126 S HA 0.513 4.983 4.470 0.000 0.000 0.259 126 S C 0.616 175.224 174.600 0.013 0.000 1.191 126 S CA 0.498 58.710 58.200 0.019 0.000 1.257 126 S CB -0.159 63.051 63.200 0.018 0.000 0.964 126 S HN 1.153 nan 8.310 nan 0.000 0.473 127 A N -0.365 122.463 122.820 0.012 0.000 2.574 127 A HA 0.738 5.058 4.320 0.000 0.000 0.170 127 A C 0.824 178.411 177.584 0.005 0.000 1.617 127 A CA 0.252 52.292 52.037 0.005 0.000 1.189 127 A CB -0.361 18.639 19.000 -0.001 0.000 1.496 127 A HN 0.900 nan 8.150 nan 0.000 0.505 128 A N -0.093 122.734 122.820 0.011 0.000 2.386 128 A HA 0.543 4.863 4.320 0.000 0.000 0.248 128 A C 1.013 178.605 177.584 0.015 0.000 1.082 128 A CA 0.884 52.928 52.037 0.013 0.000 0.789 128 A CB 0.256 19.268 19.000 0.020 0.000 1.025 128 A HN 0.214 nan 8.150 nan 0.000 0.490 129 T N 0.798 115.362 114.554 0.016 0.000 3.018 129 T HA 0.261 4.611 4.350 0.000 0.000 0.246 129 T C 0.353 175.067 174.700 0.023 0.000 1.026 129 T CA 0.861 62.971 62.100 0.017 0.000 1.081 129 T CB -0.106 68.770 68.868 0.014 0.000 0.970 129 T HN 0.598 nan 8.240 nan 0.000 0.475 130 M N 1.430 121.048 119.600 0.030 0.000 2.263 130 M HA 0.509 4.989 4.480 0.000 0.000 0.295 130 M C -1.569 174.764 176.300 0.055 0.000 1.028 130 M CA -0.368 54.957 55.300 0.041 0.000 0.921 130 M CB 2.922 35.551 32.600 0.048 0.000 1.601 130 M HN -0.034 nan 8.290 nan 0.000 0.440 131 I N 3.809 124.413 120.570 0.056 0.000 2.411 131 I HA 0.488 4.658 4.170 0.000 0.000 0.284 131 I C -0.486 175.677 176.117 0.078 0.000 1.012 131 I CA -0.784 60.557 61.300 0.069 0.000 1.119 131 I CB 1.415 39.446 38.000 0.051 0.000 1.261 131 I HN 0.400 nan 8.210 nan 0.000 0.448 132 V N 0.000 119.986 119.914 0.121 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.361 62.300 0.101 0.000 1.235 132 V CB 0.000 31.887 31.823 0.107 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556